Crystallography Open Database

Information card for entry 7221539

Preview

Coordinates	7221539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 Cl2 N5 Nd O3 S6
Calculated formula	C28 H34 Cl2 N5 Nd O3 S6
SMILES	C1(=[S][Nd]234([n]5cccc6c5c5c(cc6)ccc[n]25)(S1)([S]=C(N1CCOCC1)S3)SC(=[S]4)N1CCOCC1)N1CCOCC1.C(Cl)Cl
Title of publication	Lanthanide (III) Morpholine 4-Dithiocarbamate Complexes: Pr(III) Derivative Shows First Example of Polymeric Lanthanide(III) Dithiocarbamate
Authors of publication	Nayek, Hari Pada; Mahato, Mamata; Jana, Partha P.; Harms, Klaus
Journal of publication	RSC Adv.
Year of publication	2015
a	10.783 ± 0.0007 Å
b	10.922 ± 0.0008 Å
c	17.282 ± 0.0013 Å
α	78.322 ± 0.007°
β	88.233 ± 0.006°
γ	65.392 ± 0.007°
Cell volume	1808.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
152030 (current)	2015-07-14	cif/ Adding structures of 7221538, 7221539, 7221540 via cif-deposit CGI script.	7221539.cif